US9096596, 33

ID: ALA3674061

Chembl Id: CHEMBL3674061

PubChem CID: 86281949

Max Phase: Preclinical

Molecular Formula: C19H15ClF3N5O

Molecular Weight: 421.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc2c(c(-c3ccn[nH]3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2

Standard InChI:  InChI=1S/C19H15ClF3N5O/c1-10-25-15-9-28(8-6-11(15)17(26-10)14-5-7-24-27-14)18(29)12-3-2-4-13(16(12)20)19(21,22)23/h2-5,7H,6,8-9H2,1H3,(H,24,27)

Standard InChI Key:  QWPHGWGZUGHEEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3674061

   7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-2-methyl-4-(1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.81

Molecular Weight (Monoisotopic): 421.0917

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 74.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.06

CX Basic pKa: 2.27

CX LogP: 3.39

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.78

References

1.  (2015)  P2X7 modulators, 

2. Rech JC, Bhattacharya A, Letavic MA, Savall BM..  (2016)  The evolution of P2X7 antagonists with a focus on CNS indications.,  26  (16): [PMID:27426304] [10.1016/j.bmcl.2016.06.048]

Source

Source(2):

• Scientific Literature
• BindingDB Database